[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate

C29H33N3O3 — CID 5111233

About [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate (PubChem CID 5111233) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate
• PubChem CID: 5111233
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate
• SMILES: COc1ccccc1C(=O)Oc1ccccc1-c1nc2ccccn2c1NC(C)(C)CC(C)(C)C
• InChI: InChI=1S/C29H33N3O3/c1-28(2,3)19-29(4,5)31-26-25(30-24-17-11-12-18-32(24)26)20-13-7-10-16-23(20)35-27(33)21-14-8-9-15-22(21)34-6/h7-18,31H,19H2,1-6H3
• InChIKey: GWLUPLSTLBFHPT-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate?

The IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate (CID 5111233) is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate.

What is the SMILES notation for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate?

The canonical SMILES for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccccc1-c1nc2ccccn2c1NC(C)(C)CC(C)(C)C.

What is the InChIKey of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate?

The InChIKey is GWLUPLSTLBFHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-28(2,3)19-29(4,5)31-26-25(30-24-17-11-12-18-32(24)26)20-13-7-10-16-23(20)35-27(33)21-14-8-9-15-22(21)34-6/h7-18,31H,19H2,1-6H3.

What are the key properties of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate?

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate has a molecular weight of 471.60 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 5111233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).